N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide

C25H22N4O6 — CID 1421350

About N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide

N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide (PubChem CID 1421350) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide
• PubChem CID: 1421350
• Molecular Formula: C25H22N4O6
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide
• SMILES: CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C25H22N4O6/c1-16-12-24(22-10-6-7-11-23(22)26(16)17(2)30)27(19-8-4-3-5-9-19)25(31)18-13-20(28(32)33)15-21(14-18)29(34)35/h3-11,13-16,24H,12H2,1-2H3/t16-,24-/m0/s1
• InChIKey: UVEFOPZRKZZFEY-FYSMJZIKSA-N
• XLogP: 5.04
• TPSA: 126.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide?

The IUPAC name of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide (CID 1421350) is N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide.

What is the SMILES notation for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide?

The canonical SMILES for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide is CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C.

What is the InChIKey of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide?

The InChIKey is UVEFOPZRKZZFEY-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-16-12-24(22-10-6-7-11-23(22)26(16)17(2)30)27(19-8-4-3-5-9-19)25(31)18-13-20(28(32)33)15-21(14-18)29(34)35/h3-11,13-16,24H,12H2,1-2H3/t16-,24-/m0/s1.

What are the key properties of N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide?

N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide has a molecular weight of 474.47 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3,5-dinitro-N-phenylbenzamide is sourced from PubChem (CID 1421350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).